SURFACE FREE-ENERGY CALCULATIONS AND THE EQUILIBRIUM SHAPE OF NACL-CRYSTALS

被引：15
作者：
MULHERAN, PA
机构：
[1] Dept. of Phys., Reading Univ.
来源：
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING | 1994年 / 2卷 / 06期
关键词：
D O I：
10.1088/0965-0393/2/6/004
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Finite temperature free-energy calculations of NaCl crystalline surfaces are presented. The thermal lattice expansivity along with the vibrational and configurational entropies are investigated. The results are used to calculate the equilibrium shape of NaCl crystals which has been observed to change at some finite temperature. It is found that the change is driven by disordered stepped surfaces and not by vibrational effects.
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页码：1123 / 1129
页数：7
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